S-methyl 4-hydroxy-1H-imidazole-5-carbothioate

C5H6N2O2S — CID 135778875

IUPACS-methyl 4-hydroxy-1H-imidazole-5-carbothioate
SMILESCSC(=O)c1[nH]cnc1O
InChIInChI=1S/C5H6N2O2S/c1-10-5(9)3-4(8)7-2-6-3/h2,8H,1H3,(H,6,7)
InChIKeyNQBNHQLKPTZKAY-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.62
Rot. Bonds1

About S-methyl 4-hydroxy-1H-imidazole-5-carbothioate

S-methyl 4-hydroxy-1H-imidazole-5-carbothioate (PubChem CID 135778875) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is S-methyl 4-hydroxy-1H-imidazole-5-carbothioate.

Molecular Properties

Compound NameS-methyl 4-hydroxy-1H-imidazole-5-carbothioate
PubChem CID135778875
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC NameS-methyl 4-hydroxy-1H-imidazole-5-carbothioate
SMILESCSC(=O)c1[nH]cnc1O
InChIInChI=1S/C5H6N2O2S/c1-10-5(9)3-4(8)7-2-6-3/h2,8H,1H3,(H,6,7)
InChIKeyNQBNHQLKPTZKAY-UHFFFAOYSA-N
XLogP0.62
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl 4-hydroxy-1H-imidazole-5-carbothioate?
The IUPAC name of S-methyl 4-hydroxy-1H-imidazole-5-carbothioate (CID 135778875) is S-methyl 4-hydroxy-1H-imidazole-5-carbothioate.
What is the SMILES notation for S-methyl 4-hydroxy-1H-imidazole-5-carbothioate?
The canonical SMILES for S-methyl 4-hydroxy-1H-imidazole-5-carbothioate is CSC(=O)c1[nH]cnc1O.
What is the InChIKey of S-methyl 4-hydroxy-1H-imidazole-5-carbothioate?
The InChIKey is NQBNHQLKPTZKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-10-5(9)3-4(8)7-2-6-3/h2,8H,1H3,(H,6,7).
What are the key properties of S-methyl 4-hydroxy-1H-imidazole-5-carbothioate?
S-methyl 4-hydroxy-1H-imidazole-5-carbothioate has a molecular weight of 158.18 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-hydroxy-1H-imidazole-5-carbothioate is sourced from PubChem (CID 135778875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).